CID 6335733

Einecs 263-241-2

Structural Information

Molecular Formula
C31H46N3O5S
SMILES
CCCCCCCCCCCCCCCCCC[N+]1=C(NC2=C1C=CC(=C2)S(=O)(=O)O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C31H45N3O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-33-30-23-22-28(40(37,38)39)25-29(30)32-31(33)26-18-20-27(21-19-26)34(35)36/h18-23,25H,2-17,24H2,1H3,(H,37,38,39)/p+1
InChIKey
IKTATFPKRSYODN-UHFFFAOYSA-O
Compound name
2-(4-nitrophenyl)-1-octadecyl-3H-benzimidazol-1-ium-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

572.3158 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.32308 247.8
[M+Na]+ 595.30502 248.4
[M-H]- 571.30852 248.8
[M+NH4]+ 590.34962 249.4
[M+K]+ 611.27896 230.1
[M+H-H2O]+ 555.31306 244.1
[M+HCOO]- 617.31400 256.9
[M+CH3COO]- 631.32965 236.6
[M+Na-2H]- 593.29047 249.9
[M]+ 572.31525 252.3
[M]- 572.31635 252.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.